data_KVQ # _chem_comp.id KVQ _chem_comp.name "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-01 _chem_comp.pdbx_modified_date 2020-02-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 323.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6S51 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal KVQ C11 C1 C 0 1 Y N N 34.766 24.872 32.688 -3.176 0.467 1.666 C11 KVQ 1 KVQ C10 C2 C 0 1 Y N N 34.805 25.393 33.973 -4.251 0.680 2.504 C10 KVQ 2 KVQ C8 C3 C 0 1 Y N N 37.153 25.771 33.765 -5.755 -0.017 0.769 C8 KVQ 3 KVQ C7 C4 C 0 1 Y N N 37.108 25.253 32.470 -4.689 -0.223 -0.083 C7 KVQ 4 KVQ C4 C5 C 0 1 Y N N 35.810 24.275 30.657 -2.240 -0.216 -0.540 C4 KVQ 5 KVQ C9 C6 C 0 1 Y N N 35.997 25.844 34.521 -5.538 0.438 2.057 C9 KVQ 6 KVQ C6 C7 C 0 1 Y N N 35.904 24.790 31.906 -3.388 0.013 0.364 C6 KVQ 7 KVQ N5 N1 N 0 1 Y N N 34.670 23.905 30.031 -0.989 -0.030 -0.233 N5 KVQ 8 KVQ S3 S1 S 0 1 Y N N 37.068 23.961 29.589 -2.346 -0.791 -2.201 S3 KVQ 9 KVQ C2 C8 C 0 1 Y N N 36.139 23.381 28.384 -0.590 -0.716 -2.334 C2 KVQ 10 KVQ C1 C9 C 0 1 Y N N 34.869 23.425 28.791 -0.101 -0.287 -1.166 C1 KVQ 11 KVQ "C1'" C10 C 0 1 N N S 33.714 22.936 27.929 1.377 -0.107 -0.935 "C1'" KVQ 12 KVQ "O5'" O1 O 0 1 N N N 33.579 21.521 28.134 1.820 -1.031 0.061 "O5'" KVQ 13 KVQ "C5'" C11 C 0 1 N N R 32.397 21.076 27.490 3.220 -0.962 0.339 "C5'" KVQ 14 KVQ "C6'" C12 C 0 1 N N N 32.188 19.601 27.862 3.583 -2.010 1.394 "C6'" KVQ 15 KVQ "O6'" O2 O 0 1 N N N 33.096 18.738 27.156 3.367 -3.318 0.860 "O6'" KVQ 16 KVQ "C4'" C13 C 0 1 N N S 32.541 21.230 25.966 3.566 0.433 0.866 "C4'" KVQ 17 KVQ "O4'" O3 O 0 1 N N N 31.365 20.785 25.296 4.975 0.522 1.092 "O4'" KVQ 18 KVQ "C3'" C14 C 0 1 N N R 32.801 22.670 25.573 3.145 1.480 -0.170 "C3'" KVQ 19 KVQ "O3'" O4 O 0 1 N N N 33.118 22.707 24.142 3.398 2.789 0.344 "O3'" KVQ 20 KVQ "C2'" C15 C 0 1 N N R 33.963 23.217 26.428 1.650 1.323 -0.460 "C2'" KVQ 21 KVQ "O2'" O5 O 0 1 N N N 34.114 24.617 26.245 1.261 2.247 -1.478 "O2'" KVQ 22 KVQ H1 H1 H 0 1 N N N 33.825 24.522 32.289 -2.172 0.656 2.016 H1 KVQ 23 KVQ H2 H2 H 0 1 N N N 33.896 25.448 34.554 -4.088 1.035 3.510 H2 KVQ 24 KVQ H3 H3 H 0 1 N N N 38.090 26.115 34.177 -6.763 -0.204 0.426 H3 KVQ 25 KVQ H4 H4 H 0 1 N N N 38.016 25.206 31.888 -4.860 -0.578 -1.088 H4 KVQ 26 KVQ H5 H5 H 0 1 N N N 36.022 26.246 35.523 -6.377 0.605 2.717 H5 KVQ 27 KVQ H6 H6 H 0 1 N N N 36.488 23.024 27.426 -0.010 -0.974 -3.207 H6 KVQ 28 KVQ H7 H7 H 0 1 N N N 32.793 23.454 28.236 1.915 -0.289 -1.865 H7 KVQ 29 KVQ H8 H8 H 0 1 N N N 31.527 21.658 27.828 3.782 -1.156 -0.574 H8 KVQ 30 KVQ H9 H9 H 0 1 N N N 31.156 19.313 27.612 4.631 -1.898 1.671 H9 KVQ 31 KVQ H10 H10 H 0 1 N N N 32.350 19.480 28.943 2.957 -1.870 2.275 H10 KVQ 32 KVQ H11 H11 H 0 1 N N N 32.939 17.836 27.410 3.577 -4.033 1.475 H11 KVQ 33 KVQ H12 H12 H 0 1 N N N 33.400 20.623 25.643 3.036 0.612 1.801 H12 KVQ 34 KVQ H13 H13 H 0 1 N N N 31.188 19.882 25.532 5.266 1.382 1.427 H13 KVQ 35 KVQ H14 H14 H 0 1 N N N 31.900 23.268 25.773 3.713 1.332 -1.089 H14 KVQ 36 KVQ H15 H15 H 0 1 N N N 33.284 23.604 23.877 3.154 3.503 -0.261 H15 KVQ 37 KVQ H16 H16 H 0 1 N N N 34.886 22.698 26.129 1.080 1.520 0.448 H16 KVQ 38 KVQ H17 H17 H 0 1 N N N 34.834 24.931 26.780 1.410 3.174 -1.246 H17 KVQ 39 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal KVQ "O3'" "C3'" SING N N 1 KVQ "O4'" "C4'" SING N N 2 KVQ "C3'" "C4'" SING N N 3 KVQ "C3'" "C2'" SING N N 4 KVQ "C4'" "C5'" SING N N 5 KVQ "O2'" "C2'" SING N N 6 KVQ "C2'" "C1'" SING N N 7 KVQ "O6'" "C6'" SING N N 8 KVQ "C5'" "C6'" SING N N 9 KVQ "C5'" "O5'" SING N N 10 KVQ "C1'" "O5'" SING N N 11 KVQ "C1'" C1 SING N N 12 KVQ C2 C1 DOUB Y N 13 KVQ C2 S3 SING Y N 14 KVQ C1 N5 SING Y N 15 KVQ S3 C4 SING Y N 16 KVQ N5 C4 DOUB Y N 17 KVQ C4 C6 SING N N 18 KVQ C6 C7 DOUB Y N 19 KVQ C6 C11 SING Y N 20 KVQ C7 C8 SING Y N 21 KVQ C11 C10 DOUB Y N 22 KVQ C8 C9 DOUB Y N 23 KVQ C10 C9 SING Y N 24 KVQ C11 H1 SING N N 25 KVQ C10 H2 SING N N 26 KVQ C8 H3 SING N N 27 KVQ C7 H4 SING N N 28 KVQ C9 H5 SING N N 29 KVQ C2 H6 SING N N 30 KVQ "C1'" H7 SING N N 31 KVQ "C5'" H8 SING N N 32 KVQ "C6'" H9 SING N N 33 KVQ "C6'" H10 SING N N 34 KVQ "O6'" H11 SING N N 35 KVQ "C4'" H12 SING N N 36 KVQ "O4'" H13 SING N N 37 KVQ "C3'" H14 SING N N 38 KVQ "O3'" H15 SING N N 39 KVQ "C2'" H16 SING N N 40 KVQ "O2'" H17 SING N N 41 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor KVQ InChI InChI 1.03 "InChI=1S/C15H17NO5S/c17-6-10-11(18)12(19)13(20)14(21-10)9-7-22-15(16-9)8-4-2-1-3-5-8/h1-5,7,10-14,17-20H,6H2/t10-,11-,12+,13-,14+/m1/s1" KVQ InChIKey InChI 1.03 PFYRBHFULSKLRW-RGDJUOJXSA-N KVQ SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2csc(n2)c3ccccc3" KVQ SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2csc(n2)c3ccccc3" KVQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nc(cs2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" KVQ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nc(cs2)C3C(C(C(C(O3)CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id KVQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KVQ "Create component" 2019-07-01 EBI KVQ "Initial release" 2020-02-19 RCSB ##